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The structure of binary Lennard-Jones clusters: The effects of atomic size ratio

Abstract:

We introduce a global optimization approach for binary clusters that for a given cluster size is able to directly search for the structure and composition that has the greatest stability. We apply this approach to binary Lennard-Jones clusters, where the strength of the interactions between the two atom types is the same, but where the atoms have different sizes. We map out how the most stable structure depends on the cluster size and the atomic size ratio for clusters with up to 100 atoms an...

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Publication status:
Not published
Peer review status:
Not peer reviewed

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
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Funding agency for:
Doye, J
Royal Society More from this funder
Publication date:
2006-04-10
Source identifiers:
45794
Keywords:
Pubs id:
pubs:45794
UUID:
uuid:3ff6ab43-78f6-405b-8aa5-0da87f7bf265
Local pid:
pubs:45794
Deposit date:
2013-03-20

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